NP-MRD: Showing NP-Card for 4-(2,3-dimethoxyphenyl)-11-ethyl-5,14-dihydroxy-16,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-8-yl acetate (NP0155435)

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Record Information

Version

2.0

Created at

2022-09-02 12:29:23 UTC

Updated at

2022-09-02 12:29:23 UTC

NP-MRD ID

NP0155435

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-(2,3-dimethoxyphenyl)-11-ethyl-5,14-dihydroxy-16,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-8-yl acetate

Description

4-(2,3-Dimethoxyphenyl)-11-ethyl-5,14-dihydroxy-16,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-8-yl acetate belongs to the class of organic compounds known as aconitane-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the hexacyclic aconitane skeleton. These compounds have no oxygen functionality at the C7 atom. 4-(2,3-Dimethoxyphenyl)-11-ethyl-5,14-dihydroxy-16,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-8-yl acetate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251510492D          

 44 50  0  0  0  0            999 V2000
    0.6450   -3.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3871   -0.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1082    0.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9812    0.1494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5384    1.4961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1533004251510492D          

 44 50  0  0  0  0            999 V2000
    0.6450   -3.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5160   -2.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9484   -1.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871   -0.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7482   -0.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1082    0.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9812    0.1494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746    0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801    0.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5384    1.4961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844    0.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106    0.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0174    0.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4353   -0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -0.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839   -0.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6107    0.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4310   -0.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2627    0.0205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071   -1.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0889   -1.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2746   -1.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571   -2.3651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417   -3.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4656   -3.1638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1922   -3.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673   -1.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586   -1.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4842   -1.8130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4078   -1.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484   -0.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7907   -1.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570   -0.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    0.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9274    0.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1788    1.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1051    2.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7798    2.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5283    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030    2.6992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1292    3.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6021    1.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3506    1.0558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0253    1.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
  5 31  1  0  0  0  0
 15 31  1  0  0  0  0
 27 32  1  0  0  0  0
  3 32  1  0  0  0  0
 15 32  1  0  0  0  0
 22 33  1  0  0  0  0
 16 33  1  0  0  0  0
 33 34  1  0  0  0  0
 18 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 39 42  2  0  0  0  0
 35 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0155435

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1CC2(COC)C3C(OC)C4C1C3(C1CC3(O)CCC4(OC(C)=O)C1C3C1=CC=CC(OC)=C1OC)C(CC2O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C34H49NO9/c1-8-35-16-31(17-39-3)22(37)14-23(41-5)34-20-15-32(38)12-13-33(44-18(2)36,26(30(34)35)28(43-7)29(31)34)25(20)24(32)19-10-9-11-21(40-4)27(19)42-6/h9-11,20,22-26,28-30,37-38H,8,12-17H2,1-7H3

> <INCHI_KEY>
ZOJXOLADFJIRJF-UHFFFAOYSA-N

> <FORMULA>
C34H49NO9

> <MOLECULAR_WEIGHT>
615.764

> <EXACT_MASS>
615.340732162

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
66.46913453990835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2,3-dimethoxyphenyl)-11-ethyl-5,14-dihydroxy-16,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-8-yl acetate

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
0.3731267023333349

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.741781781059622

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.132096412759672

> <JCHEM_PKA_STRONGEST_BASIC>
10.223482737822287

> <JCHEM_POLAR_SURFACE_AREA>
116.15000000000002

> <JCHEM_REFRACTIVITY>
161.04679999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2,3-dimethoxyphenyl)-11-ethyl-5,14-dihydroxy-16,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-8-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       1.204  -6.203   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.963  -4.600   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.770  -2.925   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       0.723  -1.600   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.397  -0.152   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.202   0.471   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.832   0.279   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.753   1.513   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.830   1.388   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.005   2.793   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.331   1.821   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.313   0.627   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.633   1.355   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.412  -0.171   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.923  -0.980   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.383  -0.182   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.740   0.873   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.271  -0.446   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.824   0.038   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.787  -2.024   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.633  -3.120   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.113  -2.739   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.080  -4.415   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.798  -5.825   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.336  -5.906   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.959  -7.116   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.419  -3.175   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.536  -2.541   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.904  -3.384   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.761  -3.368   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.704  -0.854   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.343  -2.804   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.266  -1.186   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.469   0.198   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.331   1.732   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.934   2.380   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.796   3.914   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.056   4.800   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.453   4.152   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       9.712   5.039   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       9.574   6.572   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.591   2.618   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       9.988   1.971   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      11.247   2.857   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   32                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9   31                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    5   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   31   32                                             
CONECT   16   15   17   33                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20   34                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27   33                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   22   28   32                                                  
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28    5   15                                                  
CONECT   32   27    3   15                                                  
CONECT   33   22   16   34                                                  
CONECT   34   33   18   35                                                  
CONECT   35   34   36   42                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39   35   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0  100    0
END

View in JSmol

Synonyms

Value	Source
4-(2,3-Dimethoxyphenyl)-11-ethyl-5,14-dihydroxy-16,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadecan-8-yl acetic acid	Generator
4-(2,3-Dimethoxyphenyl)-11-ethyl-5,14-dihydroxy-16,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-8-yl acetic acid	Generator

Chemical Formula

C₃₄H₄₉NO₉

Average Mass

615.7640 Da

Monoisotopic Mass

615.34073 Da

IUPAC Name

4-(2,3-dimethoxyphenyl)-11-ethyl-5,14-dihydroxy-16,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-8-yl acetate

Traditional Name

4-(2,3-dimethoxyphenyl)-11-ethyl-5,14-dihydroxy-16,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-8-yl acetate

CAS Registry Number

Not Available

SMILES

CCN1CC2(COC)C3C(OC)C4C1C3(C1CC3(O)CCC4(OC(C)=O)C1C3C1=CC=CC(OC)=C1OC)C(CC2O)OC

InChI Identifier

InChI=1S/C34H49NO9/c1-8-35-16-31(17-39-3)22(37)14-23(41-5)34-20-15-32(38)12-13-33(44-18(2)36,26(30(34)35)28(43-7)29(31)34)25(20)24(32)19-10-9-11-21(40-4)27(19)42-6/h9-11,20,22-26,28-30,37-38H,8,12-17H2,1-7H3

InChI Key

ZOJXOLADFJIRJF-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aconitane-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the hexacyclic aconitane skeleton. These compounds have no oxygen functionality at the C7 atom.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Aconitane-type diterpenoid alkaloids

Alternative Parents

Substituents

Aconitane-type diterpenoid alkaloid
Quinolidine
O-dimethoxybenzene
Dimethoxybenzene
Alkaloid or derivatives
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
Azepane
Aralkylamine
Benzenoid
Monocyclic benzene moiety
Piperidine
Cyclic alcohol
Tertiary alcohol
Amino acid or derivatives
Carboxylic acid ester
Secondary alcohol
Tertiary aliphatic amine
Tertiary amine
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Organic nitrogen compound
Amine
Carbonyl group
Organic oxide
Organopnictogen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.45	ALOGPS
logP	0.37	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	14.13	ChemAxon
pKa (Strongest Basic)	10.22	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	116.15 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	161.05 m³·mol⁻¹	ChemAxon
Polarizability	66.47 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-(2,3-dimethoxyphenyl)-11-ethyl-5,14-dihydroxy-16,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-8-yl acetate (NP0155435)

MOL for NP0155435 (4-(2,3-dimethoxyphenyl)-11-ethyl-5,14-dihydroxy-16,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-8-yl acetate)

3D MOL for NP0155435 (4-(2,3-dimethoxyphenyl)-11-ethyl-5,14-dihydroxy-16,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-8-yl acetate)

3D SDF for NP0155435 (4-(2,3-dimethoxyphenyl)-11-ethyl-5,14-dihydroxy-16,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-8-yl acetate)

3D-SDF for NP0155435 (4-(2,3-dimethoxyphenyl)-11-ethyl-5,14-dihydroxy-16,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-8-yl acetate)

PDB for NP0155435 (4-(2,3-dimethoxyphenyl)-11-ethyl-5,14-dihydroxy-16,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-8-yl acetate)

3D PDB for NP0155435 (4-(2,3-dimethoxyphenyl)-11-ethyl-5,14-dihydroxy-16,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-8-yl acetate)

SMILES for NP0155435 (4-(2,3-dimethoxyphenyl)-11-ethyl-5,14-dihydroxy-16,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-8-yl acetate)

INCHI for NP0155435 (4-(2,3-dimethoxyphenyl)-11-ethyl-5,14-dihydroxy-16,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-8-yl acetate)

Structure for NP0155435 (4-(2,3-dimethoxyphenyl)-11-ethyl-5,14-dihydroxy-16,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-8-yl acetate)

3D Structure for NP0155435 (4-(2,3-dimethoxyphenyl)-11-ethyl-5,14-dihydroxy-16,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-8-yl acetate)